8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 198030
• Molecular Formular: C23H31NO6S
• Molecular Mass: 449.56034
• Monoisotopic Mass: 449.18720872
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31NO6S/c1-7-8-15-13-19(25)29-20-14(2)18(10-9-16(15)20)28-21(26)17(11-12-31-6)24-22(27)30-23(3,4)5/h9-10,13,17H,7-8,11-12H2,1-6H3,(H,24,27)/t17-/m0/s1
• InChIKey: HVKPZSTWAJEFSZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253940
• PubChem CID: 1752252

CALCULATED PROPERTIES

• Acid pKa: 13.016781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.880734
• LogD (pH = 7.4): 4.880733
• Log P: 4.880734
• Molar Refractivity: 121.0215 cm^3
• Polarizability: 47.138218 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds